(2R)-2-[5-[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-1,3,4-oxadiazol-2-yl]-4-methylsulfonylmorpholine

C16H19N3O4S2 — CID 129335477

IUPAC(2R)-2-[5-[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-1,3,4-oxadiazol-2-yl]-4-methylsulfonylmorpholine
SMILESCS(=O)(=O)N1CCO[C@@H](c2nnc([C@@H]3SCCc4ccccc43)o2)C1
InChIInChI=1S/C16H19N3O4S2/c1-25(20,21)19-7-8-22-13(10-19)15-17-18-16(23-15)14-12-5-3-2-4-11(12)6-9-24-14/h2-5,13-14H,6-10H2,1H3/t13-,14-/m1/s1
InChIKeyIROWLPDXEKNXDB-ZIAGYGMSSA-N
MW381.48 g/mol
LogP1.78
Rot. Bonds3

About (2R)-2-[5-[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-1,3,4-oxadiazol-2-yl]-4-methylsulfonylmorpholine

(2R)-2-[5-[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-1,3,4-oxadiazol-2-yl]-4-methylsulfonylmorpholine (PubChem CID 129335477) has the molecular formula C16H19N3O4S2 and a molecular weight of 381.48 g/mol. Its IUPAC name is (2R)-2-[5-[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-1,3,4-oxadiazol-2-yl]-4-methylsulfonylmorpholine.

Molecular Properties

Compound Name(2R)-2-[5-[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-1,3,4-oxadiazol-2-yl]-4-methylsulfonylmorpholine
PubChem CID129335477
Molecular FormulaC16H19N3O4S2
Molecular Weight381.48 g/mol
Exact Mass381.08
IUPAC Name(2R)-2-[5-[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-1,3,4-oxadiazol-2-yl]-4-methylsulfonylmorpholine
SMILESCS(=O)(=O)N1CCO[C@@H](c2nnc([C@@H]3SCCc4ccccc43)o2)C1
InChIInChI=1S/C16H19N3O4S2/c1-25(20,21)19-7-8-22-13(10-19)15-17-18-16(23-15)14-12-5-3-2-4-11(12)6-9-24-14/h2-5,13-14H,6-10H2,1H3/t13-,14-/m1/s1
InChIKeyIROWLPDXEKNXDB-ZIAGYGMSSA-N
XLogP1.78
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[5-(2,3-dihydro-1H-inden-1-ylmethyl)-1,3,4-oxadiazol-2-yl]-4-methylsulfonylmorpholine
CID 129007020
(2R)-2-[5-[[(1R)-2,3-dihydro-1H-inden-1-yl]methyl]-1,3,4-oxadiazol-2-yl]-4-methylsulfonylmorpholine
CID 129343793
(2R)-2-[5-[(2R)-7-fluoro-2,3-dihydro-1-benzofuran-2-yl]-1,3,4-oxadiazol-2-yl]-4-methylsulfonylmorpholine
CID 129337421
(2S)-4-methylsulfonyl-2-[5-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]-1,3,4-oxadiazol-2-yl]morpholine
CID 129339684
(2S)-2-[5-[(1R,2S)-2-(3-fluorophenyl)cyclopropyl]-1,3,4-oxadiazol-2-yl]-4-methylsulfonylmorpholine
CID 129342332
(2R)-2-[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]-4-methylsulfonylmorpholine
CID 129342891
(2R)-2-[5-[1-(4-fluorophenyl)cyclopropyl]-1,3,4-oxadiazol-2-yl]-4-methylsulfonylmorpholine
CID 129342477
(2S)-2-[5-[2-(4-fluorophenoxy)ethyl]-1,3,4-oxadiazol-2-yl]-4-methylsulfonylmorpholine
CID 129335247
(2S)-2-[5-[[(1S,2R)-2-methylcyclohexyl]oxymethyl]-1,3,4-oxadiazol-2-yl]-4-methylsulfonylmorpholine
CID 129331624
2-[5-[(2-methylcyclohexyl)oxymethyl]-1,3,4-oxadiazol-2-yl]-4-methylsulfonylmorpholine
CID 128996944
2-[(1S)-2,3-dihydro-1H-inden-1-yl]-1-[(2R)-2-(5-methyl-1,3,4-oxadiazol-2-yl)morpholin-4-yl]ethanone
CID 129327260
2-[(1R)-2,3-dihydro-1H-inden-1-yl]-1-[(2S)-2-(5-methyl-1,3,4-oxadiazol-2-yl)morpholin-4-yl]ethanone
CID 129327262

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-1,3,4-oxadiazol-2-yl]-4-methylsulfonylmorpholine?
The IUPAC name of (2R)-2-[5-[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-1,3,4-oxadiazol-2-yl]-4-methylsulfonylmorpholine (CID 129335477) is (2R)-2-[5-[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-1,3,4-oxadiazol-2-yl]-4-methylsulfonylmorpholine.
What is the SMILES notation for (2R)-2-[5-[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-1,3,4-oxadiazol-2-yl]-4-methylsulfonylmorpholine?
The canonical SMILES for (2R)-2-[5-[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-1,3,4-oxadiazol-2-yl]-4-methylsulfonylmorpholine is CS(=O)(=O)N1CCO[C@@H](c2nnc([C@@H]3SCCc4ccccc43)o2)C1.
What is the InChIKey of (2R)-2-[5-[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-1,3,4-oxadiazol-2-yl]-4-methylsulfonylmorpholine?
The InChIKey is IROWLPDXEKNXDB-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H19N3O4S2/c1-25(20,21)19-7-8-22-13(10-19)15-17-18-16(23-15)14-12-5-3-2-4-11(12)6-9-24-14/h2-5,13-14H,6-10H2,1H3/t13-,14-/m1/s1.
What are the key properties of (2R)-2-[5-[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-1,3,4-oxadiazol-2-yl]-4-methylsulfonylmorpholine?
(2R)-2-[5-[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-1,3,4-oxadiazol-2-yl]-4-methylsulfonylmorpholine has a molecular weight of 381.48 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]-1,3,4-oxadiazol-2-yl]-4-methylsulfonylmorpholine is sourced from PubChem (CID 129335477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).